ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

C17H27NO3S — CID 54552301

IUPACethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)C1CSC2CCC(CC3CCCCC3)C(=O)N21
InChIInChI=1S/C17H27NO3S/c1-2-21-17(20)14-11-22-15-9-8-13(16(19)18(14)15)10-12-6-4-3-5-7-12/h12-15H,2-11H2,1H3
InChIKeyZKTBSPVJVJYQMQ-UHFFFAOYSA-N
MW325.47 g/mol
LogP3.20
Rot. Bonds4

About ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 54552301) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
PubChem CID54552301
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Nameethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)C1CSC2CCC(CC3CCCCC3)C(=O)N21
InChIInChI=1S/C17H27NO3S/c1-2-21-17(20)14-11-22-15-9-8-13(16(19)18(14)15)10-12-6-4-3-5-7-12/h12-15H,2-11H2,1H3
InChIKeyZKTBSPVJVJYQMQ-UHFFFAOYSA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate with MolForge

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Related Compounds

(3R,6S)-6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 173252066
ethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
CID 54046876
ethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 3834162
ethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 40641504
ethyl 1-cyclopentylaziridine-2-carboxylate
CID 117009956
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 11024980
ethyl 1-hydroxy-4-oxoazetidine-2-carboxylate
CID 71328527
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
ethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 11595066
ethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
CID 10647695
ethyl (2R)-1-chloropiperidine-2-carboxylate
CID 124514605

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 54552301) is ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is CCOC(=O)C1CSC2CCC(CC3CCCCC3)C(=O)N21.
What is the InChIKey of ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The InChIKey is ZKTBSPVJVJYQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-2-21-17(20)14-11-22-15-9-8-13(16(19)18(14)15)10-12-6-4-3-5-7-12/h12-15H,2-11H2,1H3.
What are the key properties of ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 325.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 54552301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).